Chemical ID: 3928072

CC(C)NC(=O)CSc1nnc(n1C)Cc2ccccc2
Chemical ID:
3928072
Name [?]:
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-isopropyl-acetamide
SMILES [?]:
CC(C)NC(=O)CSc1nnc(n1C)Cc2ccccc2
InChi [?]:
InChI=1/C15H20N4OS/c1-11(2)16-14(20)10-21-15-18-17-13(19(15)3)9-12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3,(H,16,20)
InChi Info:
AuxInfo=1/1/N:1,3,14,19,18,20,17,21,15,7,2,16,12,5,9,4,11,10,13,6,8/E:(1,2)(5,6)(7,8)/rA:21nCCCNCOCSCNNCNCCCCCCCC/rB:s1;s2;s2;s4;d5;s5;s7;s8;d9;s10;d11;s9s12;s13;s12;s15;s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H20N4OS
All Atoms:21
Heavy Atoms:21
Chiral Atoms:0
ZAP Information [?]
Total:10.2626
Area:525.005
Solvation:-2.86256
Coulombic:-33.0324
Bond Count [?]
All:22
Single:16
Double:6
Rotors:7
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:304.412
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:3.66
LogP (Chemaxon):1.73

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Descriptor Annotations

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